2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C22H20Cl2F2N8O2 — CID 46174272

About 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 46174272) has the molecular formula C22H20Cl2F2N8O2 and a molecular weight of 537.36 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 46174272
• Molecular Formula: C22H20Cl2F2N8O2
• Molecular Weight: 537.36 g/mol
• Exact Mass: 536.11
• IUPAC Name: 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: CC(F)(F)CNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cc(C#N)cn3)c2C1
• InChI: InChI=1S/C22H20Cl2F2N8O2/c1-22(25,26)11-29-21(35)33-9-14-16(10-33)31-20(28)32-19(14)18-15(24)4-13(23)5-17(18)36-3-2-34-8-12(6-27)7-30-34/h4-5,7-8H,2-3,9-11H2,1H3,(H,29,35)(H2,28,31,32)
• InChIKey: NDMNEPCKLQXNTQ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.36
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 46174272) is 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CC(F)(F)CNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cc(C#N)cn3)c2C1.

What is the InChIKey of 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is NDMNEPCKLQXNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F2N8O2/c1-22(25,26)11-29-21(35)33-9-14-16(10-33)31-20(28)32-19(14)18-15(24)4-13(23)5-17(18)36-3-2-34-8-12(6-27)7-30-34/h4-5,7-8H,2-3,9-11H2,1H3,(H,29,35)(H2,28,31,32).

What are the key properties of 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 537.36 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46174272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).